Information card for entry 2241829

Structure parameters

• Chemical name: <i>N</i>-{[4-(4-Bromophenyl)thiazol-2-yl]carbamothioyl}benzamide
• Formula: C17 H12 Br N3 O S2
• Calculated formula: C17 H12 Br N3 O S2
• SMILES: Brc1ccc(c2nc(sc2)NC(=S)NC(=O)c2ccccc2)cc1
• Title of publication: Crystal structures of <i>N</i>-[(4-phenylthiazol-2-yl)carbamothioyl]benzamide and <i>N</i>-{[4-(4-bromophenyl)thiazol-2-yl]carbamothioyl}benzamide from synchrotron X-ray diffraction
• Authors of publication: Gantimurova, Ekaterina S.; Bunev, Alexander S.; Talina, Kristina Yu.; Ostapenko, Gennady I.; Dorovatovskii, Pavel V.; Lobanov, Nikolai N.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 9
• Pages of publication: 1343 - 1347
• a: 37.21 ± 0.007 Å
• b: 4 ± 0.0008 Å
• c: 28.45 ± 0.006 Å
• α: 90°
• β: 128.69 ± 0.03°
• γ: 90°
• Cell volume: 3305.2 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes